(4-chloro-1-propylpyrazol-3-yl)-[(2S)-2-[2-(methylamino)-4-pyridinyl]pyrrolidin-1-yl]methanone

C17H22ClN5O — CID 125012953

IUPAC(4-chloro-1-propylpyrazol-3-yl)-[(2S)-2-[2-(methylamino)-4-pyridinyl]pyrrolidin-1-yl]methanone
SMILESCCCn1cc(Cl)c(C(=O)N2CCC[C@H]2c2ccnc(NC)c2)n1
InChIInChI=1S/C17H22ClN5O/c1-3-8-22-11-13(18)16(21-22)17(24)23-9-4-5-14(23)12-6-7-20-15(10-12)19-2/h6-7,10-11,14H,3-5,8-9H2,1-2H3,(H,19,20)/t14-/m0/s1
InChIKeyWBSADYZNIPMWGF-AWEZNQCLSA-N
MW347.85 g/mol
LogP3.36
Rot. Bonds5

About (4-chloro-1-propylpyrazol-3-yl)-[(2S)-2-[2-(methylamino)-4-pyridinyl]pyrrolidin-1-yl]methanone

(4-chloro-1-propylpyrazol-3-yl)-[(2S)-2-[2-(methylamino)-4-pyridinyl]pyrrolidin-1-yl]methanone (PubChem CID 125012953) has the molecular formula C17H22ClN5O and a molecular weight of 347.85 g/mol. Its IUPAC name is (4-chloro-1-propylpyrazol-3-yl)-[(2S)-2-[2-(methylamino)-4-pyridinyl]pyrrolidin-1-yl]methanone.

Molecular Properties

Compound Name(4-chloro-1-propylpyrazol-3-yl)-[(2S)-2-[2-(methylamino)-4-pyridinyl]pyrrolidin-1-yl]methanone
PubChem CID125012953
Molecular FormulaC17H22ClN5O
Molecular Weight347.85 g/mol
Exact Mass347.15
IUPAC Name(4-chloro-1-propylpyrazol-3-yl)-[(2S)-2-[2-(methylamino)-4-pyridinyl]pyrrolidin-1-yl]methanone
SMILESCCCn1cc(Cl)c(C(=O)N2CCC[C@H]2c2ccnc(NC)c2)n1
InChIInChI=1S/C17H22ClN5O/c1-3-8-22-11-13(18)16(21-22)17(24)23-9-4-5-14(23)12-6-7-20-15(10-12)19-2/h6-7,10-11,14H,3-5,8-9H2,1-2H3,(H,19,20)/t14-/m0/s1
InChIKeyWBSADYZNIPMWGF-AWEZNQCLSA-N
XLogP3.36
TPSA63.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.85
LogP ≤ 53.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (4-chloro-1-propylpyrazol-3-yl)-[(2S)-2-[2-(methylamino)-4-pyridinyl]pyrrolidin-1-yl]methanone?
The IUPAC name of (4-chloro-1-propylpyrazol-3-yl)-[(2S)-2-[2-(methylamino)-4-pyridinyl]pyrrolidin-1-yl]methanone (CID 125012953) is (4-chloro-1-propylpyrazol-3-yl)-[(2S)-2-[2-(methylamino)-4-pyridinyl]pyrrolidin-1-yl]methanone.
What is the SMILES notation for (4-chloro-1-propylpyrazol-3-yl)-[(2S)-2-[2-(methylamino)-4-pyridinyl]pyrrolidin-1-yl]methanone?
The canonical SMILES for (4-chloro-1-propylpyrazol-3-yl)-[(2S)-2-[2-(methylamino)-4-pyridinyl]pyrrolidin-1-yl]methanone is CCCn1cc(Cl)c(C(=O)N2CCC[C@H]2c2ccnc(NC)c2)n1.
What is the InChIKey of (4-chloro-1-propylpyrazol-3-yl)-[(2S)-2-[2-(methylamino)-4-pyridinyl]pyrrolidin-1-yl]methanone?
The InChIKey is WBSADYZNIPMWGF-AWEZNQCLSA-N. The full InChI is InChI=1S/C17H22ClN5O/c1-3-8-22-11-13(18)16(21-22)17(24)23-9-4-5-14(23)12-6-7-20-15(10-12)19-2/h6-7,10-11,14H,3-5,8-9H2,1-2H3,(H,19,20)/t14-/m0/s1.
What are the key properties of (4-chloro-1-propylpyrazol-3-yl)-[(2S)-2-[2-(methylamino)-4-pyridinyl]pyrrolidin-1-yl]methanone?
(4-chloro-1-propylpyrazol-3-yl)-[(2S)-2-[2-(methylamino)-4-pyridinyl]pyrrolidin-1-yl]methanone has a molecular weight of 347.85 g/mol, XLogP of 3.36, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-chloro-1-propylpyrazol-3-yl)-[(2S)-2-[2-(methylamino)-4-pyridinyl]pyrrolidin-1-yl]methanone is sourced from PubChem (CID 125012953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).