(4-chloro-1-methylpyrrol-2-yl)-[(3S)-3-(1H-imidazol-2-yl)-4-methylpiperazin-1-yl]methanone

C14H18ClN5O — CID 129337888

IUPAC(4-chloro-1-methylpyrrol-2-yl)-[(3S)-3-(1H-imidazol-2-yl)-4-methylpiperazin-1-yl]methanone
SMILESCN1CCN(C(=O)c2cc(Cl)cn2C)C[C@H]1c1ncc[nH]1
InChIInChI=1S/C14H18ClN5O/c1-18-5-6-20(9-12(18)13-16-3-4-17-13)14(21)11-7-10(15)8-19(11)2/h3-4,7-8,12H,5-6,9H2,1-2H3,(H,16,17)/t12-/m0/s1
InChIKeySVRWYXXBSFHSFK-LBPRGKRZSA-N
MW307.79 g/mol
LogP1.53
Rot. Bonds2

About (4-chloro-1-methylpyrrol-2-yl)-[(3S)-3-(1H-imidazol-2-yl)-4-methylpiperazin-1-yl]methanone

(4-chloro-1-methylpyrrol-2-yl)-[(3S)-3-(1H-imidazol-2-yl)-4-methylpiperazin-1-yl]methanone (PubChem CID 129337888) has the molecular formula C14H18ClN5O and a molecular weight of 307.79 g/mol. Its IUPAC name is (4-chloro-1-methylpyrrol-2-yl)-[(3S)-3-(1H-imidazol-2-yl)-4-methylpiperazin-1-yl]methanone.

Molecular Properties

Compound Name(4-chloro-1-methylpyrrol-2-yl)-[(3S)-3-(1H-imidazol-2-yl)-4-methylpiperazin-1-yl]methanone
PubChem CID129337888
Molecular FormulaC14H18ClN5O
Molecular Weight307.79 g/mol
Exact Mass307.12
IUPAC Name(4-chloro-1-methylpyrrol-2-yl)-[(3S)-3-(1H-imidazol-2-yl)-4-methylpiperazin-1-yl]methanone
SMILESCN1CCN(C(=O)c2cc(Cl)cn2C)C[C@H]1c1ncc[nH]1
InChIInChI=1S/C14H18ClN5O/c1-18-5-6-20(9-12(18)13-16-3-4-17-13)14(21)11-7-10(15)8-19(11)2/h3-4,7-8,12H,5-6,9H2,1-2H3,(H,16,17)/t12-/m0/s1
InChIKeySVRWYXXBSFHSFK-LBPRGKRZSA-N
XLogP1.53
TPSA57.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.79
LogP ≤ 51.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[(3S)-3-(1H-imidazol-2-yl)-4-methylpiperazin-1-yl]-(2-methylphenyl)methanone
CID 129332731
[(3S)-3-(1H-imidazol-2-yl)-4-methylpiperazin-1-yl]-pyridin-2-ylmethanone
CID 129329822
[(3S)-3-(1H-imidazol-2-yl)-4-methylpiperazin-1-yl]-thiophen-3-ylmethanone
CID 129337486
[3-(1H-imidazol-2-yl)-4-methylpiperazin-1-yl]-(3-methyl-2-pyridinyl)methanone
CID 128993003
[(3R)-3-(1H-imidazol-2-yl)-4-methylpiperazin-1-yl]-(3-methyl-1,2-thiazol-4-yl)methanone
CID 129337065
(5-ethyl-3-methylfuran-2-yl)-[(3S)-3-(1H-imidazol-2-yl)-4-methylpiperazin-1-yl]methanone
CID 129335318
[(3S)-3-(1H-imidazol-2-yl)-4-methylpiperazin-1-yl]-(3-methoxyphenyl)methanone
CID 129341861
1-[3-(1H-imidazol-2-yl)-4-methylpiperazin-1-yl]-3-methoxypropan-1-one
CID 129000377
(2S)-2-hydroxy-1-[3-(1H-imidazol-2-yl)-4-methylpiperazin-1-yl]-2-phenylethanone
CID 128987740
4-[(3S)-3-(1H-imidazol-2-yl)-4-methylpiperazine-1-carbonyl]-3-methylbenzonitrile
CID 129331848
[(3S)-3-(1H-imidazol-2-yl)-4-methylpiperazin-1-yl]-(1H-indazol-3-yl)methanone
CID 129328621
[(1R,2S)-2-cyclopropylcyclopropyl]-[(3R)-3-(1H-imidazol-2-yl)-4-methylpiperazin-1-yl]methanone
CID 129330670

Frequently Asked Questions

What is the IUPAC name of (4-chloro-1-methylpyrrol-2-yl)-[(3S)-3-(1H-imidazol-2-yl)-4-methylpiperazin-1-yl]methanone?
The IUPAC name of (4-chloro-1-methylpyrrol-2-yl)-[(3S)-3-(1H-imidazol-2-yl)-4-methylpiperazin-1-yl]methanone (CID 129337888) is (4-chloro-1-methylpyrrol-2-yl)-[(3S)-3-(1H-imidazol-2-yl)-4-methylpiperazin-1-yl]methanone.
What is the SMILES notation for (4-chloro-1-methylpyrrol-2-yl)-[(3S)-3-(1H-imidazol-2-yl)-4-methylpiperazin-1-yl]methanone?
The canonical SMILES for (4-chloro-1-methylpyrrol-2-yl)-[(3S)-3-(1H-imidazol-2-yl)-4-methylpiperazin-1-yl]methanone is CN1CCN(C(=O)c2cc(Cl)cn2C)C[C@H]1c1ncc[nH]1.
What is the InChIKey of (4-chloro-1-methylpyrrol-2-yl)-[(3S)-3-(1H-imidazol-2-yl)-4-methylpiperazin-1-yl]methanone?
The InChIKey is SVRWYXXBSFHSFK-LBPRGKRZSA-N. The full InChI is InChI=1S/C14H18ClN5O/c1-18-5-6-20(9-12(18)13-16-3-4-17-13)14(21)11-7-10(15)8-19(11)2/h3-4,7-8,12H,5-6,9H2,1-2H3,(H,16,17)/t12-/m0/s1.
What are the key properties of (4-chloro-1-methylpyrrol-2-yl)-[(3S)-3-(1H-imidazol-2-yl)-4-methylpiperazin-1-yl]methanone?
(4-chloro-1-methylpyrrol-2-yl)-[(3S)-3-(1H-imidazol-2-yl)-4-methylpiperazin-1-yl]methanone has a molecular weight of 307.79 g/mol, XLogP of 1.53, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-chloro-1-methylpyrrol-2-yl)-[(3S)-3-(1H-imidazol-2-yl)-4-methylpiperazin-1-yl]methanone is sourced from PubChem (CID 129337888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).