N-[2-(4-aminocyclohexen-1-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-4,5-dimethyl-1H-pyrazole-3-carboxamide

C19H22N6O — CID 76684942

IUPACN-[2-(4-aminocyclohexen-1-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-4,5-dimethyl-1H-pyrazole-3-carboxamide
SMILESCc1[nH]nc(C(=O)Nc2cnc3[nH]c(C4=CCC(N)CC4)cc3c2)c1C
InChIInChI=1S/C19H22N6O/c1-10-11(2)24-25-17(10)19(26)22-15-7-13-8-16(23-18(13)21-9-15)12-3-5-14(20)6-4-12/h3,7-9,14H,4-6,20H2,1-2H3,(H,21,23)(H,22,26)(H,24,25)
InChIKeyMDSOOJUXHWHJKH-UHFFFAOYSA-N
MW350.43 g/mol
LogP3.05
Rot. Bonds3

About N-[2-(4-aminocyclohexen-1-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-4,5-dimethyl-1H-pyrazole-3-carboxamide

N-[2-(4-aminocyclohexen-1-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-4,5-dimethyl-1H-pyrazole-3-carboxamide (PubChem CID 76684942) has the molecular formula C19H22N6O and a molecular weight of 350.43 g/mol. Its IUPAC name is N-[2-(4-aminocyclohexen-1-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-4,5-dimethyl-1H-pyrazole-3-carboxamide.

Molecular Properties

Compound NameN-[2-(4-aminocyclohexen-1-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-4,5-dimethyl-1H-pyrazole-3-carboxamide
PubChem CID76684942
Molecular FormulaC19H22N6O
Molecular Weight350.43 g/mol
Exact Mass350.19
IUPAC NameN-[2-(4-aminocyclohexen-1-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-4,5-dimethyl-1H-pyrazole-3-carboxamide
SMILESCc1[nH]nc(C(=O)Nc2cnc3[nH]c(C4=CCC(N)CC4)cc3c2)c1C
InChIInChI=1S/C19H22N6O/c1-10-11(2)24-25-17(10)19(26)22-15-7-13-8-16(23-18(13)21-9-15)12-3-5-14(20)6-4-12/h3,7-9,14H,4-6,20H2,1-2H3,(H,21,23)(H,22,26)(H,24,25)
InChIKeyMDSOOJUXHWHJKH-UHFFFAOYSA-N
XLogP3.05
TPSA112.48 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.43
LogP ≤ 53.05
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[2-(4-aminocyclohexen-1-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-4,5-dimethyl-1H-pyrazole-3-carboxamide?
The IUPAC name of N-[2-(4-aminocyclohexen-1-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-4,5-dimethyl-1H-pyrazole-3-carboxamide (CID 76684942) is N-[2-(4-aminocyclohexen-1-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-4,5-dimethyl-1H-pyrazole-3-carboxamide.
What is the SMILES notation for N-[2-(4-aminocyclohexen-1-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-4,5-dimethyl-1H-pyrazole-3-carboxamide?
The canonical SMILES for N-[2-(4-aminocyclohexen-1-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-4,5-dimethyl-1H-pyrazole-3-carboxamide is Cc1[nH]nc(C(=O)Nc2cnc3[nH]c(C4=CCC(N)CC4)cc3c2)c1C.
What is the InChIKey of N-[2-(4-aminocyclohexen-1-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-4,5-dimethyl-1H-pyrazole-3-carboxamide?
The InChIKey is MDSOOJUXHWHJKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N6O/c1-10-11(2)24-25-17(10)19(26)22-15-7-13-8-16(23-18(13)21-9-15)12-3-5-14(20)6-4-12/h3,7-9,14H,4-6,20H2,1-2H3,(H,21,23)(H,22,26)(H,24,25).
What are the key properties of N-[2-(4-aminocyclohexen-1-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-4,5-dimethyl-1H-pyrazole-3-carboxamide?
N-[2-(4-aminocyclohexen-1-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-4,5-dimethyl-1H-pyrazole-3-carboxamide has a molecular weight of 350.43 g/mol, XLogP of 3.05, 3 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-aminocyclohexen-1-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-4,5-dimethyl-1H-pyrazole-3-carboxamide is sourced from PubChem (CID 76684942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).