(3-amino-4-chloro-1H-pyrazol-5-yl)-[2-(pyrrolidin-1-ylmethyl)-1,4-oxazepan-4-yl]methanone

C14H22ClN5O2 — CID 77078935

IUPAC(3-amino-4-chloro-1H-pyrazol-5-yl)-[2-(pyrrolidin-1-ylmethyl)-1,4-oxazepan-4-yl]methanone
SMILESNc1n[nH]c(C(=O)N2CCCOC(CN3CCCC3)C2)c1Cl
InChIInChI=1S/C14H22ClN5O2/c15-11-12(17-18-13(11)16)14(21)20-6-3-7-22-10(9-20)8-19-4-1-2-5-19/h10H,1-9H2,(H3,16,17,18)
InChIKeyRPERNYHFFHPDHA-UHFFFAOYSA-N
MW327.82 g/mol
LogP0.97
Rot. Bonds3

About (3-amino-4-chloro-1H-pyrazol-5-yl)-[2-(pyrrolidin-1-ylmethyl)-1,4-oxazepan-4-yl]methanone

(3-amino-4-chloro-1H-pyrazol-5-yl)-[2-(pyrrolidin-1-ylmethyl)-1,4-oxazepan-4-yl]methanone (PubChem CID 77078935) has the molecular formula C14H22ClN5O2 and a molecular weight of 327.82 g/mol. Its IUPAC name is (3-amino-4-chloro-1H-pyrazol-5-yl)-[2-(pyrrolidin-1-ylmethyl)-1,4-oxazepan-4-yl]methanone.

Molecular Properties

Compound Name(3-amino-4-chloro-1H-pyrazol-5-yl)-[2-(pyrrolidin-1-ylmethyl)-1,4-oxazepan-4-yl]methanone
PubChem CID77078935
Molecular FormulaC14H22ClN5O2
Molecular Weight327.82 g/mol
Exact Mass327.15
IUPAC Name(3-amino-4-chloro-1H-pyrazol-5-yl)-[2-(pyrrolidin-1-ylmethyl)-1,4-oxazepan-4-yl]methanone
SMILESNc1n[nH]c(C(=O)N2CCCOC(CN3CCCC3)C2)c1Cl
InChIInChI=1S/C14H22ClN5O2/c15-11-12(17-18-13(11)16)14(21)20-6-3-7-22-10(9-20)8-19-4-1-2-5-19/h10H,1-9H2,(H3,16,17,18)
InChIKeyRPERNYHFFHPDHA-UHFFFAOYSA-N
XLogP0.97
TPSA87.48 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.82
LogP ≤ 50.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(3-pyridin-2-yl-1H-pyrazol-5-yl)-[(2S)-2-(pyrrolidin-1-ylmethyl)-1,4-oxazepan-4-yl]methanone
CID 125178364
4-[(4-chloro-5-methyl-1H-pyrazol-3-yl)methyl]-2-(piperidin-1-ylmethyl)-1,4-oxazepane
CID 74239957
(1-methylimidazol-2-yl)-[(2S)-2-(pyrrolidin-1-ylmethyl)-1,4-oxazepan-4-yl]methanone
CID 99945320
(5-methyl-1,2-oxazol-4-yl)-[(2R)-2-(piperidin-1-ylmethyl)-1,4-oxazepan-4-yl]methanone
CID 99975719
(3-methylimidazol-4-yl)-[2-(pyrrolidin-1-ylmethyl)-1,4-oxazepan-4-yl]methanone
CID 118791140
(3-ethyl-1H-indol-2-yl)-[(2R)-2-(piperidin-1-ylmethyl)-1,4-oxazepan-4-yl]methanone
CID 124749836
6-methyl-4-[(2S)-2-(pyrrolidin-1-ylmethyl)-1,4-oxazepane-4-carbonyl]-1H-pyridin-2-one
CID 99946860
[(2R)-2-(pyrrolidin-1-ylmethyl)-1,4-oxazepan-4-yl]-([1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methanone
CID 125159352
(3-amino-4-chloro-1H-pyrazol-5-yl)-[4-(dimethylamino)azepan-1-yl]methanone
CID 77086875
[(3aS,5S,6R,7aR)-5,6-dihydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-(3-amino-4-chloro-1H-pyrazol-5-yl)methanone
CID 77085722
[(2R)-2-(pyrrolidin-1-ylmethyl)-1,4-oxazepan-4-yl]-[4-(tetrazol-1-yl)phenyl]methanone
CID 124852882
(4-methyl-2-propan-2-yl-1,3-thiazol-5-yl)-[(2R)-2-(pyrrolidin-1-ylmethyl)-1,4-oxazepan-4-yl]methanone
CID 97146396

Frequently Asked Questions

What is the IUPAC name of (3-amino-4-chloro-1H-pyrazol-5-yl)-[2-(pyrrolidin-1-ylmethyl)-1,4-oxazepan-4-yl]methanone?
The IUPAC name of (3-amino-4-chloro-1H-pyrazol-5-yl)-[2-(pyrrolidin-1-ylmethyl)-1,4-oxazepan-4-yl]methanone (CID 77078935) is (3-amino-4-chloro-1H-pyrazol-5-yl)-[2-(pyrrolidin-1-ylmethyl)-1,4-oxazepan-4-yl]methanone.
What is the SMILES notation for (3-amino-4-chloro-1H-pyrazol-5-yl)-[2-(pyrrolidin-1-ylmethyl)-1,4-oxazepan-4-yl]methanone?
The canonical SMILES for (3-amino-4-chloro-1H-pyrazol-5-yl)-[2-(pyrrolidin-1-ylmethyl)-1,4-oxazepan-4-yl]methanone is Nc1n[nH]c(C(=O)N2CCCOC(CN3CCCC3)C2)c1Cl.
What is the InChIKey of (3-amino-4-chloro-1H-pyrazol-5-yl)-[2-(pyrrolidin-1-ylmethyl)-1,4-oxazepan-4-yl]methanone?
The InChIKey is RPERNYHFFHPDHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22ClN5O2/c15-11-12(17-18-13(11)16)14(21)20-6-3-7-22-10(9-20)8-19-4-1-2-5-19/h10H,1-9H2,(H3,16,17,18).
What are the key properties of (3-amino-4-chloro-1H-pyrazol-5-yl)-[2-(pyrrolidin-1-ylmethyl)-1,4-oxazepan-4-yl]methanone?
(3-amino-4-chloro-1H-pyrazol-5-yl)-[2-(pyrrolidin-1-ylmethyl)-1,4-oxazepan-4-yl]methanone has a molecular weight of 327.82 g/mol, XLogP of 0.97, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3-amino-4-chloro-1H-pyrazol-5-yl)-[2-(pyrrolidin-1-ylmethyl)-1,4-oxazepan-4-yl]methanone is sourced from PubChem (CID 77078935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).