(1R,2S,13R,14R)-13-(5-methyl-1H-pyrazol-4-yl)-6,7,9,12-tetrazapentacyclo[13.2.1.02,14.03,11.04,8]octadeca-3,5,8,10-tetraene

C18H20N6 — CID 170246696

IUPAC(1R,2S,13R,14R)-13-(5-methyl-1H-pyrazol-4-yl)-6,7,9,12-tetrazapentacyclo[13.2.1.02,14.03,11.04,8]octadeca-3,5,8,10-tetraene
SMILESCc1[nH]ncc1[C@@H]1Nc2cnc3[nH]ncc3c2[C@H]2[C@@H]3CCC(C3)[C@H]21
InChIInChI=1S/C18H20N6/c1-8-11(5-20-23-8)17-15-10-3-2-9(4-10)14(15)16-12-6-21-24-18(12)19-7-13(16)22-17/h5-7,9-10,14-15,17,22H,2-4H2,1H3,(H,20,23)(H,19,21,24)/t9-,10?,14+,15-,17+/m1/s1
InChIKeyNOVZFPNPLBQAFF-RIVCRSOJSA-N
MW320.40 g/mol
LogP3.29
Rot. Bonds1

About (1R,2S,13R,14R)-13-(5-methyl-1H-pyrazol-4-yl)-6,7,9,12-tetrazapentacyclo[13.2.1.02,14.03,11.04,8]octadeca-3,5,8,10-tetraene

(1R,2S,13R,14R)-13-(5-methyl-1H-pyrazol-4-yl)-6,7,9,12-tetrazapentacyclo[13.2.1.02,14.03,11.04,8]octadeca-3,5,8,10-tetraene (PubChem CID 170246696) has the molecular formula C18H20N6 and a molecular weight of 320.40 g/mol. Its IUPAC name is (1R,2S,13R,14R)-13-(5-methyl-1H-pyrazol-4-yl)-6,7,9,12-tetrazapentacyclo[13.2.1.02,14.03,11.04,8]octadeca-3,5,8,10-tetraene.

Molecular Properties

Compound Name(1R,2S,13R,14R)-13-(5-methyl-1H-pyrazol-4-yl)-6,7,9,12-tetrazapentacyclo[13.2.1.02,14.03,11.04,8]octadeca-3,5,8,10-tetraene
PubChem CID170246696
Molecular FormulaC18H20N6
Molecular Weight320.40 g/mol
Exact Mass320.17
IUPAC Name(1R,2S,13R,14R)-13-(5-methyl-1H-pyrazol-4-yl)-6,7,9,12-tetrazapentacyclo[13.2.1.02,14.03,11.04,8]octadeca-3,5,8,10-tetraene
SMILESCc1[nH]ncc1[C@@H]1Nc2cnc3[nH]ncc3c2[C@H]2[C@@H]3CCC(C3)[C@H]21
InChIInChI=1S/C18H20N6/c1-8-11(5-20-23-8)17-15-10-3-2-9(4-10)14(15)16-12-6-21-24-18(12)19-7-13(16)22-17/h5-7,9-10,14-15,17,22H,2-4H2,1H3,(H,20,23)(H,19,21,24)/t9-,10?,14+,15-,17+/m1/s1
InChIKeyNOVZFPNPLBQAFF-RIVCRSOJSA-N
XLogP3.29
TPSA82.28 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.40
LogP ≤ 53.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze (1R,2S,13R,14R)-13-(5-methyl-1H-pyrazol-4-yl)-6,7,9,12-tetrazapentacyclo[13.2.1.02,14.03,11.04,8]octadeca-3,5,8,10-tetraene with MolForge

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Related Compounds

13-(1H-pyrrolo[2,3-b]pyridin-4-yl)-6,7,12-triazapentacyclo[13.2.1.02,14.03,11.04,8]octadeca-3(11),4(8),5,9-tetraene
CID 169279536
13-(1H-indazol-5-yl)-6,7,12-triazapentacyclo[13.2.1.02,14.03,11.04,8]octadeca-3(11),4(8),5,9-tetraene
CID 169279581
(2S,13R,14R)-13-(1H-indazol-6-yl)-6,7,12-triazapentacyclo[13.2.1.02,14.03,11.04,8]octadeca-3(11),4(8),5,9-tetraene
CID 170247334
3-fluoro-4-[(2S,13R,14R,15S)-6,7,12-triazapentacyclo[13.2.1.02,14.03,11.04,8]octadeca-3(11),4(8),5,9-tetraen-13-yl]phenol
CID 169279591
3-fluoro-4-(6,7,12-triazapentacyclo[13.2.1.02,14.03,11.04,8]octadeca-3(11),4(8),5,9-tetraen-13-yl)phenol
CID 169279380
13-[4-(trifluoromethyl)phenyl]-6,7,12-triazapentacyclo[13.2.1.02,14.03,11.04,8]octadeca-3(11),4(8),5,9-tetraene
CID 169279392
2,4-difluoro-5-[(1R,2S,13R,14R,15R)-6,7,12-triazapentacyclo[13.2.1.02,14.03,11.04,8]octadeca-3(11),4(8),5,9-tetraen-13-yl]benzonitrile
CID 170247408
13-thiophen-2-yl-6,7,12-triazapentacyclo[13.2.1.02,14.03,11.04,8]octadeca-3(11),4(8),5,9-tetraene
CID 169279463
(2S,13S,14R)-13-cyclopropyl-6,7,12-triazapentacyclo[13.2.1.02,14.03,11.04,8]octadeca-3(11),4(8),5,9-tetraene
CID 162431267
6-[(2S,13R,14R)-6,7,12-triazapentacyclo[13.2.1.02,14.03,11.04,8]octadeca-3(11),4(8),5,9-tetraen-13-yl]-1,3-benzothiazole
CID 169279607
5-(6,7,12-triazapentacyclo[13.2.1.02,14.03,11.04,8]octadeca-3(11),4(8),5,9-tetraen-13-yl)-2,1,3-benzoxadiazole
CID 169279551
1-methyl-5-[(1R,2S,13R,14R)-6,7,12-triazapentacyclo[13.2.1.02,14.03,11.04,8]octadeca-3(11),4(8),5,9-tetraen-13-yl]indazol-3-amine
CID 169279424

Frequently Asked Questions

What is the IUPAC name of (1R,2S,13R,14R)-13-(5-methyl-1H-pyrazol-4-yl)-6,7,9,12-tetrazapentacyclo[13.2.1.02,14.03,11.04,8]octadeca-3,5,8,10-tetraene?
The IUPAC name of (1R,2S,13R,14R)-13-(5-methyl-1H-pyrazol-4-yl)-6,7,9,12-tetrazapentacyclo[13.2.1.02,14.03,11.04,8]octadeca-3,5,8,10-tetraene (CID 170246696) is (1R,2S,13R,14R)-13-(5-methyl-1H-pyrazol-4-yl)-6,7,9,12-tetrazapentacyclo[13.2.1.02,14.03,11.04,8]octadeca-3,5,8,10-tetraene.
What is the SMILES notation for (1R,2S,13R,14R)-13-(5-methyl-1H-pyrazol-4-yl)-6,7,9,12-tetrazapentacyclo[13.2.1.02,14.03,11.04,8]octadeca-3,5,8,10-tetraene?
The canonical SMILES for (1R,2S,13R,14R)-13-(5-methyl-1H-pyrazol-4-yl)-6,7,9,12-tetrazapentacyclo[13.2.1.02,14.03,11.04,8]octadeca-3,5,8,10-tetraene is Cc1[nH]ncc1[C@@H]1Nc2cnc3[nH]ncc3c2[C@H]2[C@@H]3CCC(C3)[C@H]21.
What is the InChIKey of (1R,2S,13R,14R)-13-(5-methyl-1H-pyrazol-4-yl)-6,7,9,12-tetrazapentacyclo[13.2.1.02,14.03,11.04,8]octadeca-3,5,8,10-tetraene?
The InChIKey is NOVZFPNPLBQAFF-RIVCRSOJSA-N. The full InChI is InChI=1S/C18H20N6/c1-8-11(5-20-23-8)17-15-10-3-2-9(4-10)14(15)16-12-6-21-24-18(12)19-7-13(16)22-17/h5-7,9-10,14-15,17,22H,2-4H2,1H3,(H,20,23)(H,19,21,24)/t9-,10?,14+,15-,17+/m1/s1.
What are the key properties of (1R,2S,13R,14R)-13-(5-methyl-1H-pyrazol-4-yl)-6,7,9,12-tetrazapentacyclo[13.2.1.02,14.03,11.04,8]octadeca-3,5,8,10-tetraene?
(1R,2S,13R,14R)-13-(5-methyl-1H-pyrazol-4-yl)-6,7,9,12-tetrazapentacyclo[13.2.1.02,14.03,11.04,8]octadeca-3,5,8,10-tetraene has a molecular weight of 320.40 g/mol, XLogP of 3.29, 1 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,13R,14R)-13-(5-methyl-1H-pyrazol-4-yl)-6,7,9,12-tetrazapentacyclo[13.2.1.02,14.03,11.04,8]octadeca-3,5,8,10-tetraene is sourced from PubChem (CID 170246696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).