(3-amino-4-chloro-1H-pyrazol-5-yl)-[(3R,4R)-3-(azepan-1-ylmethyl)-4-(hydroxymethyl)pyrrolidin-1-yl]methanone

C16H26ClN5O2 — CID 72893355

IUPAC(3-amino-4-chloro-1H-pyrazol-5-yl)-[(3R,4R)-3-(azepan-1-ylmethyl)-4-(hydroxymethyl)pyrrolidin-1-yl]methanone
SMILESNc1n[nH]c(C(=O)N2C[C@@H](CN3CCCCCC3)[C@@H](CO)C2)c1Cl
InChIInChI=1S/C16H26ClN5O2/c17-13-14(19-20-15(13)18)16(24)22-8-11(12(9-22)10-23)7-21-5-3-1-2-4-6-21/h11-12,23H,1-10H2,(H3,18,19,20)/t11-,12-/m1/s1
InChIKeyMQJQDIXFAGRXJE-VXGBXAGGSA-N
MW355.87 g/mol
LogP1.20
Rot. Bonds4

About (3-amino-4-chloro-1H-pyrazol-5-yl)-[(3R,4R)-3-(azepan-1-ylmethyl)-4-(hydroxymethyl)pyrrolidin-1-yl]methanone

(3-amino-4-chloro-1H-pyrazol-5-yl)-[(3R,4R)-3-(azepan-1-ylmethyl)-4-(hydroxymethyl)pyrrolidin-1-yl]methanone (PubChem CID 72893355) has the molecular formula C16H26ClN5O2 and a molecular weight of 355.87 g/mol. Its IUPAC name is (3-amino-4-chloro-1H-pyrazol-5-yl)-[(3R,4R)-3-(azepan-1-ylmethyl)-4-(hydroxymethyl)pyrrolidin-1-yl]methanone.

Molecular Properties

Compound Name(3-amino-4-chloro-1H-pyrazol-5-yl)-[(3R,4R)-3-(azepan-1-ylmethyl)-4-(hydroxymethyl)pyrrolidin-1-yl]methanone
PubChem CID72893355
Molecular FormulaC16H26ClN5O2
Molecular Weight355.87 g/mol
Exact Mass355.18
IUPAC Name(3-amino-4-chloro-1H-pyrazol-5-yl)-[(3R,4R)-3-(azepan-1-ylmethyl)-4-(hydroxymethyl)pyrrolidin-1-yl]methanone
SMILESNc1n[nH]c(C(=O)N2C[C@@H](CN3CCCCCC3)[C@@H](CO)C2)c1Cl
InChIInChI=1S/C16H26ClN5O2/c17-13-14(19-20-15(13)18)16(24)22-8-11(12(9-22)10-23)7-21-5-3-1-2-4-6-21/h11-12,23H,1-10H2,(H3,18,19,20)/t11-,12-/m1/s1
InChIKeyMQJQDIXFAGRXJE-VXGBXAGGSA-N
XLogP1.20
TPSA98.48 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.87
LogP ≤ 51.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (3-amino-4-chloro-1H-pyrazol-5-yl)-[(3R,4R)-3-(azepan-1-ylmethyl)-4-(hydroxymethyl)pyrrolidin-1-yl]methanone?
The IUPAC name of (3-amino-4-chloro-1H-pyrazol-5-yl)-[(3R,4R)-3-(azepan-1-ylmethyl)-4-(hydroxymethyl)pyrrolidin-1-yl]methanone (CID 72893355) is (3-amino-4-chloro-1H-pyrazol-5-yl)-[(3R,4R)-3-(azepan-1-ylmethyl)-4-(hydroxymethyl)pyrrolidin-1-yl]methanone.
What is the SMILES notation for (3-amino-4-chloro-1H-pyrazol-5-yl)-[(3R,4R)-3-(azepan-1-ylmethyl)-4-(hydroxymethyl)pyrrolidin-1-yl]methanone?
The canonical SMILES for (3-amino-4-chloro-1H-pyrazol-5-yl)-[(3R,4R)-3-(azepan-1-ylmethyl)-4-(hydroxymethyl)pyrrolidin-1-yl]methanone is Nc1n[nH]c(C(=O)N2C[C@@H](CN3CCCCCC3)[C@@H](CO)C2)c1Cl.
What is the InChIKey of (3-amino-4-chloro-1H-pyrazol-5-yl)-[(3R,4R)-3-(azepan-1-ylmethyl)-4-(hydroxymethyl)pyrrolidin-1-yl]methanone?
The InChIKey is MQJQDIXFAGRXJE-VXGBXAGGSA-N. The full InChI is InChI=1S/C16H26ClN5O2/c17-13-14(19-20-15(13)18)16(24)22-8-11(12(9-22)10-23)7-21-5-3-1-2-4-6-21/h11-12,23H,1-10H2,(H3,18,19,20)/t11-,12-/m1/s1.
What are the key properties of (3-amino-4-chloro-1H-pyrazol-5-yl)-[(3R,4R)-3-(azepan-1-ylmethyl)-4-(hydroxymethyl)pyrrolidin-1-yl]methanone?
(3-amino-4-chloro-1H-pyrazol-5-yl)-[(3R,4R)-3-(azepan-1-ylmethyl)-4-(hydroxymethyl)pyrrolidin-1-yl]methanone has a molecular weight of 355.87 g/mol, XLogP of 1.20, 4 rotatable bonds, 3 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)-[(3R,4R)-3-(azepan-1-ylmethyl)-4-(hydroxymethyl)pyrrolidin-1-yl]methanone is sourced from PubChem (CID 72893355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).