4-(azepan-1-yl)-N-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-N-(cyclopropylmethyl)-4-oxobutanamide

C22H28ClN5O2 — CID 118023702

IUPAC4-(azepan-1-yl)-N-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-N-(cyclopropylmethyl)-4-oxobutanamide
SMILESO=C(CCC(=O)N(CC1CC1)c1cn(-c2cccnc2)nc1Cl)N1CCCCCC1
InChIInChI=1S/C22H28ClN5O2/c23-22-19(16-28(25-22)18-6-5-11-24-14-18)27(15-17-7-8-17)21(30)10-9-20(29)26-12-3-1-2-4-13-26/h5-6,11,14,16-17H,1-4,7-10,12-13,15H2
InChIKeyWNYOVJJDQOIFHK-UHFFFAOYSA-N
MW429.95 g/mol
LogP3.85
Rot. Bonds7

About 4-(azepan-1-yl)-N-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-N-(cyclopropylmethyl)-4-oxobutanamide

4-(azepan-1-yl)-N-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-N-(cyclopropylmethyl)-4-oxobutanamide (PubChem CID 118023702) has the molecular formula C22H28ClN5O2 and a molecular weight of 429.95 g/mol. Its IUPAC name is 4-(azepan-1-yl)-N-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-N-(cyclopropylmethyl)-4-oxobutanamide.

Molecular Properties

Compound Name4-(azepan-1-yl)-N-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-N-(cyclopropylmethyl)-4-oxobutanamide
PubChem CID118023702
Molecular FormulaC22H28ClN5O2
Molecular Weight429.95 g/mol
Exact Mass429.19
IUPAC Name4-(azepan-1-yl)-N-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-N-(cyclopropylmethyl)-4-oxobutanamide
SMILESO=C(CCC(=O)N(CC1CC1)c1cn(-c2cccnc2)nc1Cl)N1CCCCCC1
InChIInChI=1S/C22H28ClN5O2/c23-22-19(16-28(25-22)18-6-5-11-24-14-18)27(15-17-7-8-17)21(30)10-9-20(29)26-12-3-1-2-4-13-26/h5-6,11,14,16-17H,1-4,7-10,12-13,15H2
InChIKeyWNYOVJJDQOIFHK-UHFFFAOYSA-N
XLogP3.85
TPSA71.33 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.95
LogP ≤ 53.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-(azepan-1-yl)-N-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-N-(cyclopropylmethyl)-4-oxobutanamide?
The IUPAC name of 4-(azepan-1-yl)-N-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-N-(cyclopropylmethyl)-4-oxobutanamide (CID 118023702) is 4-(azepan-1-yl)-N-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-N-(cyclopropylmethyl)-4-oxobutanamide.
What is the SMILES notation for 4-(azepan-1-yl)-N-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-N-(cyclopropylmethyl)-4-oxobutanamide?
The canonical SMILES for 4-(azepan-1-yl)-N-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-N-(cyclopropylmethyl)-4-oxobutanamide is O=C(CCC(=O)N(CC1CC1)c1cn(-c2cccnc2)nc1Cl)N1CCCCCC1.
What is the InChIKey of 4-(azepan-1-yl)-N-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-N-(cyclopropylmethyl)-4-oxobutanamide?
The InChIKey is WNYOVJJDQOIFHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28ClN5O2/c23-22-19(16-28(25-22)18-6-5-11-24-14-18)27(15-17-7-8-17)21(30)10-9-20(29)26-12-3-1-2-4-13-26/h5-6,11,14,16-17H,1-4,7-10,12-13,15H2.
What are the key properties of 4-(azepan-1-yl)-N-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-N-(cyclopropylmethyl)-4-oxobutanamide?
4-(azepan-1-yl)-N-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-N-(cyclopropylmethyl)-4-oxobutanamide has a molecular weight of 429.95 g/mol, XLogP of 3.85, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(azepan-1-yl)-N-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-N-(cyclopropylmethyl)-4-oxobutanamide is sourced from PubChem (CID 118023702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).