(3S)-4-(cyclopropylmethyl)-3-propan-2-yl-1-(3-pyridin-4-yl-1H-pyrazole-5-carbonyl)-1,4-diazepan-5-one

C21H27N5O2 — CID 95468924

IUPAC(3S)-4-(cyclopropylmethyl)-3-propan-2-yl-1-(3-pyridin-4-yl-1H-pyrazole-5-carbonyl)-1,4-diazepan-5-one
SMILESCC(C)[C@H]1CN(C(=O)c2cc(-c3ccncc3)n[nH]2)CCC(=O)N1CC1CC1
InChIInChI=1S/C21H27N5O2/c1-14(2)19-13-25(10-7-20(27)26(19)12-15-3-4-15)21(28)18-11-17(23-24-18)16-5-8-22-9-6-16/h5-6,8-9,11,14-15,19H,3-4,7,10,12-13H2,1-2H3,(H,23,24)/t19-/m1/s1
InChIKeyVIYMHAZUVUZJDB-LJQANCHMSA-N
MW381.48 g/mol
LogP2.58
Rot. Bonds5

About (3S)-4-(cyclopropylmethyl)-3-propan-2-yl-1-(3-pyridin-4-yl-1H-pyrazole-5-carbonyl)-1,4-diazepan-5-one

(3S)-4-(cyclopropylmethyl)-3-propan-2-yl-1-(3-pyridin-4-yl-1H-pyrazole-5-carbonyl)-1,4-diazepan-5-one (PubChem CID 95468924) has the molecular formula C21H27N5O2 and a molecular weight of 381.48 g/mol. Its IUPAC name is (3S)-4-(cyclopropylmethyl)-3-propan-2-yl-1-(3-pyridin-4-yl-1H-pyrazole-5-carbonyl)-1,4-diazepan-5-one.

Molecular Properties

Compound Name(3S)-4-(cyclopropylmethyl)-3-propan-2-yl-1-(3-pyridin-4-yl-1H-pyrazole-5-carbonyl)-1,4-diazepan-5-one
PubChem CID95468924
Molecular FormulaC21H27N5O2
Molecular Weight381.48 g/mol
Exact Mass381.22
IUPAC Name(3S)-4-(cyclopropylmethyl)-3-propan-2-yl-1-(3-pyridin-4-yl-1H-pyrazole-5-carbonyl)-1,4-diazepan-5-one
SMILESCC(C)[C@H]1CN(C(=O)c2cc(-c3ccncc3)n[nH]2)CCC(=O)N1CC1CC1
InChIInChI=1S/C21H27N5O2/c1-14(2)19-13-25(10-7-20(27)26(19)12-15-3-4-15)21(28)18-11-17(23-24-18)16-5-8-22-9-6-16/h5-6,8-9,11,14-15,19H,3-4,7,10,12-13H2,1-2H3,(H,23,24)/t19-/m1/s1
InChIKeyVIYMHAZUVUZJDB-LJQANCHMSA-N
XLogP2.58
TPSA82.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.48
LogP ≤ 52.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3S)-4-(cyclopropylmethyl)-3-propan-2-yl-1-(3-pyridin-4-yl-1H-pyrazole-5-carbonyl)-1,4-diazepan-5-one?
The IUPAC name of (3S)-4-(cyclopropylmethyl)-3-propan-2-yl-1-(3-pyridin-4-yl-1H-pyrazole-5-carbonyl)-1,4-diazepan-5-one (CID 95468924) is (3S)-4-(cyclopropylmethyl)-3-propan-2-yl-1-(3-pyridin-4-yl-1H-pyrazole-5-carbonyl)-1,4-diazepan-5-one.
What is the SMILES notation for (3S)-4-(cyclopropylmethyl)-3-propan-2-yl-1-(3-pyridin-4-yl-1H-pyrazole-5-carbonyl)-1,4-diazepan-5-one?
The canonical SMILES for (3S)-4-(cyclopropylmethyl)-3-propan-2-yl-1-(3-pyridin-4-yl-1H-pyrazole-5-carbonyl)-1,4-diazepan-5-one is CC(C)[C@H]1CN(C(=O)c2cc(-c3ccncc3)n[nH]2)CCC(=O)N1CC1CC1.
What is the InChIKey of (3S)-4-(cyclopropylmethyl)-3-propan-2-yl-1-(3-pyridin-4-yl-1H-pyrazole-5-carbonyl)-1,4-diazepan-5-one?
The InChIKey is VIYMHAZUVUZJDB-LJQANCHMSA-N. The full InChI is InChI=1S/C21H27N5O2/c1-14(2)19-13-25(10-7-20(27)26(19)12-15-3-4-15)21(28)18-11-17(23-24-18)16-5-8-22-9-6-16/h5-6,8-9,11,14-15,19H,3-4,7,10,12-13H2,1-2H3,(H,23,24)/t19-/m1/s1.
What are the key properties of (3S)-4-(cyclopropylmethyl)-3-propan-2-yl-1-(3-pyridin-4-yl-1H-pyrazole-5-carbonyl)-1,4-diazepan-5-one?
(3S)-4-(cyclopropylmethyl)-3-propan-2-yl-1-(3-pyridin-4-yl-1H-pyrazole-5-carbonyl)-1,4-diazepan-5-one has a molecular weight of 381.48 g/mol, XLogP of 2.58, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-4-(cyclopropylmethyl)-3-propan-2-yl-1-(3-pyridin-4-yl-1H-pyrazole-5-carbonyl)-1,4-diazepan-5-one is sourced from PubChem (CID 95468924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).